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The Blue Obelisk Exchange is the place to ask about the use and development of Open Data, Open Source, and Open Standards: how to perform tasks and solve chemical problems with these, or if an ODOSOS tools is available for some task. Or even to ask if someone can provide such a tool. The questions do not require to be about Blue Obelisk solutions itself; they can be about any ODOSOS chemistry tool, service, or database.

Where are there sources of Open Data for Spectroscopy?

Where are there sources of spectroscopy data (Open or Free to use)? I am looking for additional spectroscopy data to add to ChemSpider so that we can act as a centralized host for spectroscopy data for people to download, reuse and for it to be served up to the SpectralGame (www.spectralgame.com). We already have the NMR data from the Pacific Lutheran University and finished depositing over 300 spectra (NMR,MS,IR,UV-Vis) from Spectraschool.org. Are there other spectral collections we can integrate? Is anyone on this group connected to the RedHen Spectra project that now seems defunct?

I have sent three separate emails to SDBS over the past 2 years asking to host the SDBS structure set and link to their database. I have never received a response. The chances of them providing spectral data is, I believe, very small. That’s a great shame.

1 answer

“NMRShiftDB is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The NMRShiftDB software is open source, the data is published under an open content license.”

We integrate the NMRShiftDB structure collection to ChemSpider and link out. Unfortunately NMRSHiftDB doesn’t contain spectral “curves”. It contains assigned peak lists. We had originally done the integration to show the line listings and allow prediction using NMRSHiftDB but there were some issues discussed here http://tinyurl.com/4pgvxaz and we had to disable it. Stefan Kuhn is no longer at EBI to support the platform so for now, other thank linkthroughs, we have disabled the integration